(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

C35H33NO6 — CID 108668302

About (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108668302) has the molecular formula C35H33NO6 and a molecular weight of 563.65 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108668302
• Molecular Formula: C35H33NO6
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.23
• IUPAC Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2cccc(C)c2)ccc1OC
• InChI: InChI=1S/C35H33NO6/c1-5-41-30-20-25(14-17-29(30)40-4)32-31(34(38)35(39)36(32)27-13-9-10-22(2)18-27)33(37)26-15-16-28(23(3)19-26)42-21-24-11-7-6-8-12-24/h6-20,32,37H,5,21H2,1-4H3/b33-31-
• InChIKey: VAMRKEJAMQEZEX-FPODKLOTSA-N
• XLogP: 6.92
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108668302) is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2cccc(C)c2)ccc1OC.

What is the InChIKey of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is VAMRKEJAMQEZEX-FPODKLOTSA-N. The full InChI is InChI=1S/C35H33NO6/c1-5-41-30-20-25(14-17-29(30)40-4)32-31(34(38)35(39)36(32)27-13-9-10-22(2)18-27)33(37)26-15-16-28(23(3)19-26)42-21-24-11-7-6-8-12-24/h6-20,32,37H,5,21H2,1-4H3/b33-31-.

What are the key properties of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 563.65 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108668302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).